Atomistic/continuum coupling in computational materials science
Important advances in multi-scale computer simulation techniques for computational materials science have been made in the last decade as scientists and engineers strive to imbue continuum-based models with more-realistic details at quantum and atomistic scales. One major class of multi-scale models directly couples a region described with full atomistic detail to a surrounding region modelled using continuum concepts and finite element methods. Here, the development of such coupled atomistic/continuum models is reviewed within a single coherent framework with the aim of providing both nonspecialists and specialists with insight into the key ideas, features, differences and advantages of prevailing models. Some applications and very recent advances are noted, and important challenges for extending these models to their fullest potential are discussed.
Keywords: alpha-iron ; atomistic simulations ; crack extension ; discrete ; dislocation ; dislocation nucleation ; finite-element ; length scales ; molecular-dynamics ; nanoindentation ; quasi-continuum models ; silicon
Record created on 2014-11-07, modified on 2016-08-09